MolNFT v1 · #105917 · protein
Tfp bound in alternate orientations to calcium-saturated calmodulin C- domains
4RJD: “Tfp bound in alternate orientations to calcium-saturated calmodulin C- domains”. X-ray diffraction, 5 ligands (TFP, OXL, CA), 2 pockets (best druggability 0.43). MolNFT v1 #105917 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4RJD
- Type
- protein
- Length
- 132 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Calmodulin
- UniProt
- P62161
- Ligands
- TFP, OXL, CA, CL, SCN
- Pockets
- 2 · best druggability 0.43
Structure
x-ray diffraction · 1 distinct chain · 62% helix, 6% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Calmodulin | protein | 66 | 62% helix, 6% strand | P62161 |
Ligands and binding sites
- TFP · 10-[3-(4-methyl-piperazin-1-yl)-propyl]-2-trifluoromethyl-10H-phenothiazine · ligand · 4 copies · chains A, B
- OXL · Oxalate ion · ligand · chains A
- CA · Calcium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · chains B
- 1PE · Pentaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 75 | 0.43 | 0.79 | 13 | TFP |
| 2 | 52 | 0.42 | 0.81 | 11 | empty |
Compared structures
- 4RJD · TFP bound in alternate orientations to calcium-saturated Calmodulin C-Domains · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P62161
- Elsewhere: RCSB PDB 4RJD · PDBe 4RJD · UniProt P62161
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